USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 25 hydrogens (7 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 5 SEP H2 : A 5 SEP N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 6 TPO H2 : A 6 TPO N : A 5 SEP C :(H bumps) USER MOD NoAdj-H: A 6 TPO H : A 6 TPO N : A 5 SEP C :(H bumps) USER MOD NoAdj-H: A 7 TPO H2 : A 7 TPO N : A 6 TPO C :(H bumps) USER MOD NoAdj-H: A 7 TPO H : A 7 TPO N : A 6 TPO C :(H bumps) USER MOD NoAdj-H: A 9 SEP H2 : A 9 SEP N : A 8 VAL C :(H bumps) USER MOD NoAdj-H: A 11 TPO H2 : A 11 TPO N : A 10 LYS C :(H bumps) USER MOD NoAdj-H: A 11 TPO H : A 11 TPO N : A 10 LYS C :(H bumps) USER MOD NoAdj-H: A 13 TPO H2 : A 13 TPO N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 14 SEP H2 : A 14 SEP N : A 13 TPO C :(H bumps) USER MOD Set 1.1: A 10 LYS NZ :NH3+ -167:sc= -1.39 (180deg=-1.42) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.434 X(o=-1.8,f=-1.5) USER MOD Single : A 1 ASP N :NH3+ -155:sc= 0.206 (180deg=-0.0305) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.139 7.643 1.877 1.00 99.99 N ATOM 2 CA ASP A 1 1.367 8.276 1.373 1.00 99.99 C ATOM 3 C ASP A 1 2.530 7.289 1.198 1.00 99.99 C ATOM 4 O ASP A 1 3.298 7.410 0.242 1.00 99.99 O ATOM 5 CB ASP A 1 1.785 9.465 2.260 1.00 99.99 C ATOM 6 CG ASP A 1 2.243 9.150 3.694 1.00 99.99 C ATOM 7 OD1 ASP A 1 1.642 8.262 4.341 1.00 99.99 O ATOM 8 OD2 ASP A 1 3.207 9.820 4.121 1.00 99.99 O ATOM 0 H1 ASP A 1 -0.686 8.205 1.586 1.00 99.99 H new ATOM 0 H2 ASP A 1 0.058 6.682 1.487 1.00 99.99 H new ATOM 0 H3 ASP A 1 0.175 7.593 2.915 1.00 99.99 H new ATOM 0 HA ASP A 1 1.127 8.650 0.377 1.00 99.99 H new ATOM 0 HB2 ASP A 1 2.594 9.993 1.756 1.00 99.99 H new ATOM 0 HB3 ASP A 1 0.943 10.154 2.319 1.00 99.99 H new ATOM 12 N ASP A 2 2.607 6.308 2.101 1.00 99.99 N ATOM 13 CA ASP A 2 3.671 5.286 2.138 1.00 99.99 C ATOM 14 C ASP A 2 3.715 4.380 0.898 1.00 99.99 C ATOM 15 O ASP A 2 4.790 3.917 0.517 1.00 99.99 O ATOM 16 CB ASP A 2 3.556 4.457 3.427 1.00 99.99 C ATOM 17 CG ASP A 2 2.234 3.691 3.563 1.00 99.99 C ATOM 18 OD1 ASP A 2 1.288 4.276 4.133 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.208 2.533 3.097 1.00 99.99 O ATOM 0 H ASP A 2 1.919 6.195 2.846 1.00 99.99 H new ATOM 0 HA ASP A 2 4.618 5.825 2.130 1.00 99.99 H new ATOM 0 HB2 ASP A 2 4.381 3.746 3.464 1.00 99.99 H new ATOM 0 HB3 ASP A 2 3.669 5.121 4.284 1.00 99.99 H new ATOM 21 N GLU A 3 2.540 4.124 0.316 1.00 99.99 N ATOM 22 CA GLU A 3 2.395 3.290 -0.886 1.00 99.99 C ATOM 23 C GLU A 3 1.479 4.028 -1.873 1.00 99.99 C ATOM 24 O GLU A 3 0.291 4.227 -1.618 1.00 99.99 O ATOM 25 CB GLU A 3 1.835 1.926 -0.459 1.00 99.99 C ATOM 26 CG GLU A 3 2.009 0.836 -1.518 1.00 99.99 C ATOM 27 CD GLU A 3 1.116 0.996 -2.749 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.114 1.131 -2.561 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.697 0.974 -3.855 1.00 99.99 O ATOM 0 H GLU A 3 1.655 4.491 0.666 1.00 99.99 H new ATOM 0 HA GLU A 3 3.347 3.114 -1.386 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.329 1.611 0.460 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.775 2.033 -0.230 1.00 99.99 H new ATOM 0 HG2 GLU A 3 3.050 0.824 -1.840 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.805 -0.132 -1.061 1.00 99.99 H new ATOM 31 N ALA A 4 2.081 4.366 -3.015 1.00 99.99 N ATOM 32 CA ALA A 4 1.492 5.248 -4.039 1.00 99.99 C ATOM 33 C ALA A 4 0.210 4.735 -4.713 1.00 99.99 C ATOM 34 O ALA A 4 -0.735 5.509 -4.862 1.00 99.99 O ATOM 35 CB ALA A 4 2.549 5.555 -5.103 1.00 99.99 C ATOM 0 H ALA A 4 3.011 4.030 -3.264 1.00 99.99 H new ATOM 0 HA ALA A 4 1.179 6.143 -3.502 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.120 6.207 -5.864 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.400 6.051 -4.637 1.00 99.99 H new ATOM 0 HB3 ALA A 4 2.880 4.625 -5.566 1.00 99.99 H new HETATM 37 N SEP A 5 0.171 3.436 -5.032 1.00 99.99 N HETATM 38 CA SEP A 5 -0.922 2.819 -5.810 1.00 99.99 C HETATM 39 CB SEP A 5 -0.612 1.336 -6.050 1.00 99.99 C HETATM 40 C SEP A 5 -2.301 2.977 -5.152 1.00 99.99 C HETATM 41 O SEP A 5 -3.252 3.352 -5.838 1.00 99.99 O HETATM 0 HA SEP A 5 -0.975 3.350 -6.761 1.00 99.99 H new HETATM 0 H SEP A 5 0.972 2.874 -4.744 1.00 99.99 H new HETATM 43 N TPO A 6 -2.365 2.765 -3.835 1.00 99.99 N HETATM 44 CA TPO A 6 -3.639 2.790 -3.094 1.00 99.99 C HETATM 45 CB TPO A 6 -4.480 1.537 -3.424 1.00 99.99 C HETATM 46 CG2 TPO A 6 -3.809 0.205 -3.058 1.00 99.99 C HETATM 47 OG1 TPO A 6 -5.771 1.656 -2.819 1.00 99.99 O HETATM 48 C TPO A 6 -3.430 2.974 -1.586 1.00 99.99 C HETATM 49 O TPO A 6 -2.596 2.319 -0.957 1.00 99.99 O HETATM 0 HG23 TPO A 6 -2.870 0.109 -3.603 1.00 99.99 H new HETATM 0 HG22 TPO A 6 -3.611 0.180 -1.987 1.00 99.99 H new HETATM 0 HG21 TPO A 6 -4.469 -0.620 -3.324 1.00 99.99 H new HETATM 0 HB TPO A 6 -4.578 1.504 -4.509 1.00 99.99 H new HETATM 0 HA TPO A 6 -4.202 3.663 -3.423 1.00 99.99 H new HETATM 51 N TPO A 7 -4.240 3.894 -1.067 1.00 99.99 N HETATM 52 CA TPO A 7 -4.388 4.156 0.378 1.00 99.99 C HETATM 53 CB TPO A 7 -4.286 5.669 0.673 1.00 99.99 C HETATM 54 CG2 TPO A 7 -5.303 6.541 -0.078 1.00 99.99 C HETATM 55 OG1 TPO A 7 -4.380 5.893 2.083 1.00 99.99 O HETATM 56 C TPO A 7 -5.693 3.536 0.915 1.00 99.99 C HETATM 57 O TPO A 7 -5.725 3.071 2.053 1.00 99.99 O HETATM 0 HG23 TPO A 7 -5.163 6.420 -1.152 1.00 99.99 H new HETATM 0 HG22 TPO A 7 -6.314 6.236 0.192 1.00 99.99 H new HETATM 0 HG21 TPO A 7 -5.155 7.587 0.192 1.00 99.99 H new HETATM 0 HB TPO A 7 -3.312 5.982 0.298 1.00 99.99 H new HETATM 0 HA TPO A 7 -3.567 3.674 0.909 1.00 99.99 H new ATOM 59 N VAL A 8 -6.723 3.505 0.064 1.00 99.99 N ATOM 60 CA VAL A 8 -8.063 2.968 0.383 1.00 99.99 C ATOM 61 C VAL A 8 -7.992 1.448 0.613 1.00 99.99 C ATOM 62 O VAL A 8 -8.564 0.952 1.583 1.00 99.99 O ATOM 63 CB VAL A 8 -9.067 3.327 -0.738 1.00 99.99 C ATOM 64 CG1 VAL A 8 -10.486 2.824 -0.439 1.00 99.99 C ATOM 65 CG2 VAL A 8 -9.141 4.841 -0.975 1.00 99.99 C ATOM 0 H VAL A 8 -6.654 3.859 -0.890 1.00 99.99 H new ATOM 0 HA VAL A 8 -8.417 3.426 1.306 1.00 99.99 H new ATOM 0 HB VAL A 8 -8.689 2.829 -1.631 1.00 99.99 H new ATOM 0 HG11 VAL A 8 -11.151 3.102 -1.257 1.00 99.99 H new ATOM 0 HG12 VAL A 8 -10.473 1.739 -0.335 1.00 99.99 H new ATOM 0 HG13 VAL A 8 -10.843 3.273 0.488 1.00 99.99 H new ATOM 0 HG21 VAL A 8 -9.857 5.050 -1.770 1.00 99.99 H new ATOM 0 HG22 VAL A 8 -9.460 5.338 -0.059 1.00 99.99 H new ATOM 0 HG23 VAL A 8 -8.158 5.212 -1.265 1.00 99.99 H new HETATM 67 N SEP A 9 -7.243 0.761 -0.254 1.00 99.99 N HETATM 68 CA SEP A 9 -7.071 -0.702 -0.200 1.00 99.99 C HETATM 69 CB SEP A 9 -6.970 -1.259 -1.631 1.00 99.99 C HETATM 70 C SEP A 9 -5.810 -1.032 0.619 1.00 99.99 C HETATM 71 O SEP A 9 -4.877 -1.687 0.147 1.00 99.99 O HETATM 0 HA SEP A 9 -7.929 -1.167 0.285 1.00 99.99 H new HETATM 0 H SEP A 9 -7.277 1.238 -1.155 1.00 99.99 H new ATOM 73 N LYS A 10 -5.778 -0.473 1.832 1.00 99.99 N ATOM 74 CA LYS A 10 -4.659 -0.645 2.773 1.00 99.99 C ATOM 75 C LYS A 10 -4.656 -2.049 3.378 1.00 99.99 C ATOM 76 O LYS A 10 -5.499 -2.418 4.197 1.00 99.99 O ATOM 77 CB LYS A 10 -4.666 0.465 3.830 1.00 99.99 C ATOM 78 CG LYS A 10 -3.265 1.062 4.012 1.00 99.99 C ATOM 79 CD LYS A 10 -2.710 1.620 2.694 1.00 99.99 C ATOM 80 CE LYS A 10 -1.306 2.192 2.850 1.00 99.99 C ATOM 81 NZ LYS A 10 -0.708 2.404 1.524 1.00 99.99 N ATOM 0 H LYS A 10 -6.529 0.115 2.194 1.00 99.99 H new ATOM 0 HA LYS A 10 -3.722 -0.550 2.225 1.00 99.99 H new ATOM 0 HB2 LYS A 10 -5.363 1.249 3.534 1.00 99.99 H new ATOM 0 HB3 LYS A 10 -5.021 0.065 4.780 1.00 99.99 H new ATOM 0 HG2 LYS A 10 -3.302 1.857 4.757 1.00 99.99 H new ATOM 0 HG3 LYS A 10 -2.590 0.297 4.396 1.00 99.99 H new ATOM 0 HD2 LYS A 10 -2.696 0.828 1.945 1.00 99.99 H new ATOM 0 HD3 LYS A 10 -3.377 2.398 2.323 1.00 99.99 H new ATOM 0 HE2 LYS A 10 -1.345 3.134 3.397 1.00 99.99 H new ATOM 0 HE3 LYS A 10 -0.688 1.510 3.434 1.00 99.99 H new ATOM 0 HZ1 LYS A 10 0.312 2.581 1.627 1.00 99.99 H new ATOM 0 HZ2 LYS A 10 -0.855 1.558 0.938 1.00 99.99 H new ATOM 0 HZ3 LYS A 10 -1.157 3.223 1.068 1.00 99.99 H new HETATM 86 N TPO A 11 -3.776 -2.835 2.772 1.00 99.99 N HETATM 87 CA TPO A 11 -3.672 -4.290 2.971 1.00 99.99 C HETATM 88 CB TPO A 11 -4.306 -5.019 1.773 1.00 99.99 C HETATM 89 CG2 TPO A 11 -5.836 -5.003 1.826 1.00 99.99 C HETATM 90 OG1 TPO A 11 -3.819 -4.476 0.540 1.00 99.99 O HETATM 91 C TPO A 11 -2.201 -4.697 3.108 1.00 99.99 C HETATM 92 O TPO A 11 -1.294 -3.885 2.916 1.00 99.99 O HETATM 0 HG23 TPO A 11 -6.174 -5.496 2.738 1.00 99.99 H new HETATM 0 HG22 TPO A 11 -6.190 -3.972 1.819 1.00 99.99 H new HETATM 0 HG21 TPO A 11 -6.236 -5.530 0.959 1.00 99.99 H new HETATM 0 HB TPO A 11 -4.006 -6.065 1.831 1.00 99.99 H new HETATM 0 HA TPO A 11 -4.201 -4.566 3.884 1.00 99.99 H new ATOM 94 N GLU A 12 -2.004 -5.970 3.452 1.00 99.99 N ATOM 95 CA GLU A 12 -0.670 -6.594 3.429 1.00 99.99 C ATOM 96 C GLU A 12 -0.086 -6.546 2.009 1.00 99.99 C ATOM 97 O GLU A 12 1.070 -6.162 1.867 1.00 99.99 O ATOM 98 CB GLU A 12 -0.744 -8.033 3.962 1.00 99.99 C ATOM 99 CG GLU A 12 0.623 -8.726 4.068 1.00 99.99 C ATOM 100 CD GLU A 12 1.598 -7.985 4.990 1.00 99.99 C ATOM 101 OE1 GLU A 12 1.582 -8.296 6.199 1.00 99.99 O ATOM 102 OE2 GLU A 12 2.344 -7.131 4.461 1.00 99.99 O ATOM 0 H GLU A 12 -2.751 -6.596 3.752 1.00 99.99 H new ATOM 0 HA GLU A 12 -0.002 -6.033 4.083 1.00 99.99 H new ATOM 0 HB2 GLU A 12 -1.213 -8.022 4.946 1.00 99.99 H new ATOM 0 HB3 GLU A 12 -1.389 -8.620 3.308 1.00 99.99 H new ATOM 0 HG2 GLU A 12 0.482 -9.742 4.438 1.00 99.99 H new ATOM 0 HG3 GLU A 12 1.062 -8.807 3.073 1.00 99.99 H new HETATM 104 N TPO A 13 -0.928 -6.785 0.998 1.00 99.99 N HETATM 105 CA TPO A 13 -0.545 -6.697 -0.427 1.00 99.99 C HETATM 106 CB TPO A 13 -1.652 -7.213 -1.362 1.00 99.99 C HETATM 107 CG2 TPO A 13 -1.617 -8.738 -1.473 1.00 99.99 C HETATM 108 OG1 TPO A 13 -2.944 -6.740 -0.966 1.00 99.99 O HETATM 109 C TPO A 13 -0.085 -5.294 -0.856 1.00 99.99 C HETATM 110 O TPO A 13 0.881 -5.183 -1.610 1.00 99.99 O HETATM 0 HG23 TPO A 13 -0.652 -9.052 -1.871 1.00 99.99 H new HETATM 0 HG22 TPO A 13 -1.763 -9.178 -0.486 1.00 99.99 H new HETATM 0 HG21 TPO A 13 -2.411 -9.073 -2.140 1.00 99.99 H new HETATM 0 HB TPO A 13 -1.457 -6.808 -2.355 1.00 99.99 H new HETATM 0 HA TPO A 13 0.319 -7.355 -0.525 1.00 99.99 H new HETATM 0 H TPO A 13 -1.841 -7.157 1.259 1.00 99.99 H new HETATM 112 N SEP A 14 -0.738 -4.260 -0.315 1.00 99.99 N HETATM 113 CA SEP A 14 -0.347 -2.853 -0.523 1.00 99.99 C HETATM 114 CB SEP A 14 -1.367 -1.927 0.156 1.00 99.99 C HETATM 115 C SEP A 14 1.067 -2.605 0.027 1.00 99.99 C HETATM 116 O SEP A 14 1.931 -2.149 -0.715 1.00 99.99 O HETATM 0 HA SEP A 14 -0.336 -2.638 -1.591 1.00 99.99 H new HETATM 0 H SEP A 14 -1.580 -4.482 0.216 1.00 99.99 H new ATOM 118 N GLN A 15 1.306 -3.072 1.255 1.00 99.99 N ATOM 119 CA GLN A 15 2.584 -2.901 1.974 1.00 99.99 C ATOM 120 C GLN A 15 3.745 -3.727 1.401 1.00 99.99 C ATOM 121 O GLN A 15 4.903 -3.346 1.569 1.00 99.99 O ATOM 122 CB GLN A 15 2.405 -3.196 3.470 1.00 99.99 C ATOM 123 CG GLN A 15 1.344 -2.318 4.155 1.00 99.99 C ATOM 124 CD GLN A 15 1.580 -0.815 3.973 1.00 99.99 C ATOM 125 OE1 GLN A 15 2.288 -0.180 4.753 1.00 99.99 O ATOM 126 NE2 GLN A 15 0.966 -0.275 2.924 1.00 99.99 N ATOM 0 H GLN A 15 0.609 -3.589 1.792 1.00 99.99 H new ATOM 0 HA GLN A 15 2.863 -1.857 1.833 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.131 -4.244 3.594 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.361 -3.055 3.975 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.362 -2.574 3.758 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.327 -2.548 5.220 1.00 99.99 H new ATOM 0 HE21 GLN A 15 0.392 -0.857 2.314 1.00 99.99 H new ATOM 0 HE22 GLN A 15 1.069 0.721 2.729 1.00 99.99 H new ATOM 130 N VAL A 16 3.416 -4.867 0.789 1.00 99.99 N ATOM 131 CA VAL A 16 4.377 -5.757 0.106 1.00 99.99 C ATOM 132 C VAL A 16 4.944 -5.100 -1.166 1.00 99.99 C ATOM 133 O VAL A 16 6.127 -5.278 -1.459 1.00 99.99 O ATOM 134 CB VAL A 16 3.737 -7.144 -0.133 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.556 -8.069 -1.042 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.579 -7.876 1.204 1.00 99.99 C ATOM 0 H VAL A 16 2.456 -5.210 0.750 1.00 99.99 H new ATOM 0 HA VAL A 16 5.241 -5.921 0.749 1.00 99.99 H new ATOM 0 HB VAL A 16 2.785 -6.937 -0.622 1.00 99.99 H new ATOM 0 HG11 VAL A 16 4.036 -9.020 -1.157 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.679 -7.603 -2.019 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.536 -8.243 -0.597 1.00 99.99 H new ATOM 0 HG21 VAL A 16 3.128 -8.853 1.033 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.558 -8.004 1.666 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.939 -7.292 1.865 1.00 99.99 H new ATOM 138 N ALA A 17 4.116 -4.296 -1.842 1.00 99.99 N ATOM 139 CA ALA A 17 4.490 -3.608 -3.091 1.00 99.99 C ATOM 140 C ALA A 17 5.740 -2.707 -2.976 1.00 99.99 C ATOM 141 O ALA A 17 6.475 -2.637 -3.961 1.00 99.99 O ATOM 142 CB ALA A 17 3.283 -2.865 -3.677 1.00 99.99 C ATOM 0 H ALA A 17 3.162 -4.101 -1.540 1.00 99.99 H new ATOM 0 HA ALA A 17 4.791 -4.388 -3.791 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.577 -2.363 -4.599 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.486 -3.577 -3.890 1.00 99.99 H new ATOM 0 HB3 ALA A 17 2.927 -2.126 -2.959 1.00 99.99 H new ATOM 144 N PRO A 18 5.990 -2.020 -1.845 1.00 99.99 N ATOM 145 CA PRO A 18 7.327 -1.449 -1.584 1.00 99.99 C ATOM 146 C PRO A 18 8.239 -2.346 -0.726 1.00 99.99 C ATOM 147 O PRO A 18 9.440 -2.409 -0.987 1.00 99.99 O ATOM 148 CB PRO A 18 7.051 -0.101 -0.914 1.00 99.99 C ATOM 149 CG PRO A 18 5.765 -0.350 -0.130 1.00 99.99 C ATOM 150 CD PRO A 18 4.983 -1.307 -1.032 1.00 99.99 C ATOM 0 HA PRO A 18 7.888 -1.349 -2.513 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.870 0.197 -0.259 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.926 0.694 -1.649 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.968 -0.792 0.846 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.216 0.575 0.047 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.394 -2.007 -0.439 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.285 -0.761 -1.667 1.00 99.99 H new ATOM 151 N ALA A 19 7.652 -3.043 0.252 1.00 99.99 N ATOM 152 CA ALA A 19 8.391 -3.886 1.207 1.00 99.99 C ATOM 153 C ALA A 19 7.892 -5.335 1.137 1.00 99.99 C ATOM 154 O ALA A 19 8.515 -6.092 0.362 1.00 99.99 O ATOM 155 CB ALA A 19 8.268 -3.287 2.615 1.00 99.99 C ATOM 0 H ALA A 19 6.644 -3.040 0.407 1.00 99.99 H new ATOM 0 HA ALA A 19 9.449 -3.907 0.947 1.00 99.99 H new ATOM 0 HB1 ALA A 19 8.814 -3.909 3.324 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.685 -2.280 2.620 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.217 -3.246 2.902 1.00 99.99 H new TER 157 ALA A 19